devel/qmcchem/pot_ao_pseudo_ints.irp.f

@@ -89,10 +89,13 @@ BEGIN_PROVIDER [ double precision, mo_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_l
      do l=0,pseudo_lmax
        do m=-l,l
          do i=1,ao_num
+           do j=1,mo_num
              if (dabs(ao_pseudo_grid(i,m,l,k,n)) < 1.e-12) then
               cycle
              endif
-           do j=1,mo_num
+             if (dabs(mo_coef(i,j)) < 1.e-8) then
+              cycle
+             endif
              mo_pseudo_grid(j,m,l,k,n) = mo_pseudo_grid(j,m,l,k,n) + &
                 ao_pseudo_grid(i,m,l,k,n)  * mo_coef(i,j)
            enddo

devel/sr_correction/EZFIO.cfg

@@ -1,12 +0,0 @@
-[energy_mu]
-type: double precision
-doc: Energy E(mu)
-size: (determinants.n_states)
-interface: ezfio
-
-[energy]
-type: double precision
-doc: Energy E(mu) + alpha_0 <Psi(mu)|\bar{W}|Psi(mu)>
-size: (determinants.n_states)
-interface: ezfio
-

devel/sr_correction/NEED

@@ -1,3 +0,0 @@
-davidson_undressed
-two_body_rdm
-mo_two_e_ints

devel/sr_correction/README.rst

@@ -1,5 +0,0 @@
-=============
-sr_correction
-=============
-
-Correction of the energy obtained with a Long-Range Hamiltonian

devel/sr_correction/alpha.irp.f

@@ -1,18 +0,0 @@
-BEGIN_PROVIDER [ double precision, alpha_coef, (0:1) ]
- implicit none
- BEGIN_DOC
- ! SavCar-JCP-23
- END_DOC
-
- double precision :: num, den
-
- num = 0.319820d0 + mu_erf * (1.063846d0 + mu_erf)
- den = 0.487806d0 + mu_erf * (1.375439d0 + mu_erf)
- alpha_coef(0) = num/den
-
- num = 0.113074d0 + mu_erf * (0.638308d0 + mu_erf)
- den = 0.122652d0 + mu_erf * (0.674813d0 + mu_erf)
- alpha_coef(1) = num/den
-END_PROVIDER
-
-

devel/sr_correction/energy_mu.irp.f

@@ -1,80 +0,0 @@
-BEGIN_PROVIDER [ double precision, W_mu, (mo_num, mo_num, mo_num, mo_num) ]
- implicit none
- BEGIN_DOC
- ! $<ij|W(mu)|kl>$ in MO basis
- END_DOC
-
- integer :: i,j,k,l
- do l=1,mo_num
-   do k=1,mo_num
-     do j=1,mo_num
-       do i=1,mo_num
-         double precision, external :: mo_two_e_integral_erf
-         W_mu(i,j,k,l) = mo_two_e_integral_erf(i,j,k,l)
-       enddo
-     enddo
-   enddo
- enddo
-END_PROVIDER
-
-BEGIN_PROVIDER [ double precision, W_bar_mu, (mo_num, mo_num, mo_num, mo_num) ]
- implicit none
- BEGIN_DOC
- ! $<ij|\bar{W}(mu)|kl>$ in MO basis
- END_DOC
-
- integer :: i,j,k,l
- do l=1,mo_num
-   do k=1,mo_num
-     do j=1,mo_num
-       do i=1,mo_num
-         double precision, external :: mo_two_e_integral
-         W_bar_mu(i,j,k,l) = mo_two_e_integral(i,j,k,l) - W_mu(i,j,k,l)
-       enddo
-     enddo
-   enddo
- enddo
-END_PROVIDER
-
-BEGIN_PROVIDER [ double precision, energy_mu ]
- implicit none
- BEGIN_DOC
- ! E(mu)
- END_DOC
-
- double precision :: one_e, two_e
-
- integer :: k,l
- double precision, external :: ddot
-
- one_e = 0.d0
- two_e = 0.d0
- do l=1,mo_num
-   one_e += ddot(mo_num, one_e_dm_mo(1,l), 1, mo_one_e_integrals(1,l), 1)
-   do k=1,mo_num
-     two_e += 0.5d0 * ddot (mo_num*mo_num, two_e_dm_mo(1,1,k,l), 1, W_mu(1,1,k,l), 1)
-   enddo
- enddo
- energy_mu = one_e + two_e + nuclear_repulsion
-END_PROVIDER
-
-BEGIN_PROVIDER [ double precision, correction_alpha_0 ]
- implicit none
- BEGIN_DOC
- ! alpha_0(mu) * <Psi(mu)|W_bar_mu|Psi(mu)>
- END_DOC
-
- double precision :: one_e, two_e
-
- integer :: k,l
- double precision, external :: ddot
-
- correction_alpha_0 = 0.d0
- do l=1,mo_num
-   do k=1,mo_num
-     correction_alpha_0 += 0.5d0 * ddot (mo_num*mo_num, two_e_dm_mo(1,1,k,l), 1, W_bar_mu(1,1,k,l), 1)
-   enddo
- enddo
- correction_alpha_0 = correction_alpha_0*alpha_coef(0)
-END_PROVIDER
-

devel/sr_correction/sr_correction.irp.f

@@ -1,14 +0,0 @@
-program sr_correction_opt_psi
- implicit none
- read_wf = .True.
- use_only_lr = .False.
- SOFT_TOUCH read_wf use_only_lr
- call run
-end
-
-subroutine run
- implicit none
- print *, 'E(mu)', energy_mu
- print *, 'correction', correction_alpha_0
- print *, 'E = ', energy_mu + correction_alpha_0
-end